N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2,2-diphenylacetamide

• ChemBase编号: 757108
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: n1(c(nnc1CCNC(=O)C(c1ccccc1)c1ccccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H28N4OS/c1-17(2)16-29-23-26-25-20(27(23)3)14-15-24-22(28)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,21H,14-16H2,1-3H3,(H,24,28)
• InChIKey: WFPOTUXXPZZSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2,2-diphenylacetamide
• IUPAC传统名: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-2,2-diphenylacetamide
• 别名: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 15.447866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3368597
• LogD (pH = 7.4): 4.336916
• Log P: 4.336917
• 摩尔折射率: 121.4863 cm^3
• 极化性: 46.22578 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -7.03
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8